4-ethyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27919
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1(c(nnc1S)c1ccncc1)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccncc1
• InChI: InChI=1S/C9H10N4S/c1-2-13-8(11-12-9(13)14)7-3-5-10-6-4-7/h3-6H,2H2,1H3,(H,12,14)
• InChIKey: ABRXECVGFQUVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Ethyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol; 4-Ethyl-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 26029-01-6
• MDL Number: MFCD03286275
• PubChem SID: 160991226
• PubChem CID: 758273

CALCULATED PROPERTIES

• Acid pKa: 7.747208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0479983
• LogD (pH = 7.4): 0.9052505
• Log P: 1.0593631
• Molar Refractivity: 69.3021 cm^3
• Polarizability: 22.303112 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.978

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%